ethyl 6-[5-azanyl-5-(2-azanyloxy-2-oxidanylidene-ethyl)-3-tert-butyl-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-5-ium-2-yl]hexanoate

Systemtic Name: ethyl 6-[5-azanyl-5-(2-azanyloxy-2-oxidanylidene-ethyl)-3-tert-butyl-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-5-ium-2-yl]hexanoate Openeye Name: ethyl 6-[5-amino-5-(2-aminooxy-2-oxo-ethyl)-3-tert-butyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-2-yl]hexanoate CAS Name: 6-[5-amino-5-(2-aminooxy-2-oxoethyl)-3-tert-butyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-2-yl]hexanoic acid ethyl ester IUPAC Name: ethyl 6-[5-amino-5-(2-aminooxy-2-oxoethyl)-3-tert-butyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-2-yl]hexanoate Traditional Name: 6-[5-amino-5-(2-aminooxy-2-keto-ethyl)-3-tert-butyl-4-keto-2,3-dihydro-1,5-benzothiazepin-5-ium-2-yl]hexanoic acid ethyl ester Formula: C23H36N3O5S+ MolecularWeight: 466.61404

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCCCCC1C(C(=O)[N+](C2=CC=CC=C2S1)(CC(=O)ON)N)C(C)(C)C

Isomeric SMILES

CCOC(=O)CCCCCC1C(C(=O)[N+](C2=CC=CC=C2S1)(CC(=O)ON)N)C(C)(C)C

InChI

InChI=1S/C23H36N3O5S/c1-5-30-19(27)14-8-6-7-13-18-21(23(2,3)4)22(29)26(24,15-20(28)31-25)16-11-9-10-12-17(16)32-18/h9-12,18,21H,5-8,13-15,24-25H2,1-4H3/q+1